3-tert-Butylsulfanyl-pyridine-2-carbonitrile

Base Information

• Chemical Name: 3-tert-Butylsulfanyl-pyridine-2-carbonitrile
• CAS No.: 178811-40-0
• Molecular Formula: C₁₀H₁₂N₂S
• Molecular Weight: 192.285
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID20401015
• Wikidata: Q82204081
• Mol file: 178811-40-0.mol

Synonyms:178811-40-0;3-tert-Butylsulfanyl-pyridine-2-carbonitrile;3-(tert-Butylthio)picolinonitrile;3-tert-butylsulfanylpyridine-2-carbonitrile;3-TERT-BUTYLTHIO-2-CYANOPYRIDINE;3-(tert-butylsulfanyl)pyridine-2-carbonitrile;2-Pyridinecarbonitrile,3-[(1,1-dimethylethyl)thio]-;SCHEMBL3086616;DTXSID20401015;MFCD04116127;AKOS006345033;AB20665;AS-47411;3-Tert-butylsulfanyl-pyridie-2-carbonitrile;FT-0653445;F13621;A812396;J-011406;3-tert-Butylsulfanyl-pyridine-2-carbonitrile, AldrichCPR

Chemical Property of 3-tert-Butylsulfanyl-pyridine-2-carbonitrile

Chemical Property:

• Vapor Pressure: 0.000274mmHg at 25°C
• Melting Point: 38.3-38.6 °C
• Refractive Index: 1.556
• Boiling Point: 322.7 °C at 760 mmHg
• Flash Point: 149 °C
• PSA: 61.98000
• Density: 1.11 g/cm³
• LogP: 2.84388
• Storage Temp.: Refrigerator
• Solubility.: Dichloromethane, Ethyl Acetate
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.07211956
• Heavy Atom Count: 13
• Complexity: 211

Purity/Quality:

98%Min ^*data from raw suppliers

3-tert-Butylthio-2-cyanopyridine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)SC1=C(N=CC=C1)C#N

Technology Process of 3-tert-Butylsulfanyl-pyridine-2-carbonitrile

There total 2 articles about 3-tert-Butylsulfanyl-pyridine-2-carbonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

3-bromopyridine-2-carbonitrile (55758-02-6) + 2-methylpropan-2-thiol (75-66-1) → 3-(tert-butylthio)picolinonitrile (178811-40-0)

Guidance literature:

2-methylpropan-2-thiol; With sodium hydride; In tetrahydrofuran; at 50 ℃; for 1h;

3-bromopyridine-2-carbonitrile; In tetrahydrofuran; for 1.5h; Product distribution / selectivity; Reflux; Inert atmosphere;

Reference yield:

sodium tert-butyl thiolate (29364-29-2) + 3-bromopyridine-2-carbonitrile (55758-02-6) → 3-(tert-butylthio)picolinonitrile (178811-40-0)

Guidance literature:

With sodium hydride; In tetrahydrofuran; for 1.5h; Heating;

DOI:10.1016/0040-4039(96)00661-2

Reference yield: 87.0%

3-(tert-butylthio)picolinonitrile (178811-40-0) → 3-tert-butylsulfanyl-pyridine-2-carboxylic acid (178811-41-1)

Guidance literature:

3-(tert-butylthio)picolinonitrile; With water; sodium hydroxide; In ethanol; for 1h; Inert atmosphere; Reflux;

pH=2; Product distribution / selectivity; Acidic aqueous solution;

upstream raw materials:

sodium tert-butyl thiolate

3-bromopyridine-2-carbonitrile

2-methylpropan-2-thiol

Downstream raw materials:

3-tert-butylsulfanyl-pyridine-2-carboxylic acid

3-mercaptopyridine-2-carboxylic acid

3-Mercapto-pyridine-2-carboxylic acid; hydrochloride

Refernces

• 1、 -. "CARBACEPHEM β-LACTAM ANTIBIOTICS". Page/Page column 90-91. . Retrieved 2009/05/30.